| Author | Kuhn, Stefan | |
| Author | Wieske, Lianne H.E. | |
| Author | Trevorrow, Paul | |
| Author | Schober, Daniel | |
| Author | Schlörer, Nils E. | |
| Author | Nuzillard, Jean Marc | |
| Author | Kessler, Pavel | |
| Author | Junker, Jochen | |
| Author | Herráez, Angel | |
| Author | Farès, Christophe | |
| Author | Erdélyi, Mate | |
| Author | Jeannerat, Damien | |
| Access date | 2024-11-05T05:06:41Z | |
| Available date | 2024-11-05T05:06:41Z | |
| Document date | 2021 | |
| Citation | KUHN, Stefan; WIESKE, Lianne H.E.; TREVORROW, Paul; SCHOBER, Daniel; SCHOBER, Daniel; SCHLÖRER, Nils E.; NUZILLARD, Jean Marc; KESSLER, Pavel; JUNKER, Jochen; HERRÁEZ, Angel; FARÈS, Christophe; ERDÉLYI, Mate; JEANNERAT, Damien. NMReDATA: Tools and applications. Magnetic Resonance in Chemistry, England, v. 59, n. 8, p. 792-792, 2021. DOI: 10.1002/MRC.5146. | en_US |
| ISSN | 0749-1581 | en_US |
| URI | https://www.arca.fiocruz.br/handle/icict/66965 | |
| Abstract in Portuguese | O formato de dados extraídos por ressonância magnética nuclear (NMReDATA) foi proposto como uma forma de armazenar, trocar e disseminar dados de ressonância magnética nuclear (RMN) e metadados físicos e químicos de compostos químicos. Neste artigo, relatamos fluxos de trabalho analíticos que aproveitam o formato NMReDATA uniforme e padronizado. Também damos acesso a um repositório de dados de amostra, que pode servir para validar pacotes de software que codificam ou decodificam arquivos no formato NMReDATA. | en_US |
| Language | eng | en_US |
| Publisher | John Wiley and Sons Ltd | en_US |
| Rights | open access | en_US |
| MeSH | Data Analysis | en_US |
| MeSH | Magnetic Resonance Spectroscopy | en_US |
| MeSH | Software | en_US |
| Subject in Portuguese | NMReDATA | en_US |
| Subject in Portuguese | informação química | en_US |
| Subject in Portuguese | padrão de dados | en_US |
| Subject in Portuguese | ressonância magnética nuclear (RMN) | en_US |
| Subject in Portuguese | atribuição de pico | en_US |
| Title | NMReDATA: Tools and applications | en_US |
| Type | Article | en_US |
| DOI | 10.1002/MRC.5146 | |
| Abstract | The nuclear magnetic resonance extracted data (NMReDATA) format has been proposed as a way to store, exchange, and disseminate nuclear magnetic resonance (NMR) data and physical and chemical metadata of chemical compounds. In this paper, we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format. | en_US |
| Affilliation | School of Computer Science and Informatics, De Montfort University, Leicester, United Kingdom | en_US |
| Affilliation | Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden | en_US |
| Affilliation | Wiley, The Atrium, Chichester, United Kingdom | en_US |
| Affilliation | Ontology Development, MatterWaveSemantics, Südharz, Germany / Leibniz Institute of Plant Biochemistry, Stress and Developmental Biology, Halle (Saale), Germany | en_US |
| Affilliation | Department of Chemistry, University of Cologne, Köln, Germany | en_US |
| Affilliation | CNRS, ICMR UMR 7312, Université de Reims Champagne Ardenne, Reims, France | en_US |
| Affilliation | Bruker BioSpin GmbH, Rheinstetten, Germany | en_US |
| Affilliation | Center for Technological Development in Public Health, Fundação Oswaldo Cruz - CDTS, Rio de Janeiro - RJ, Brazil | en_US |
| Affilliation | Department of Systems Biology, Universidad de Alcalá, Alcalá de Henares, Spain | en_US |
| Affilliation | Abteilung NMR, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany | en_US |
| Affilliation | Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden | en_US |
| Affilliation | NMRprocess, Geneva, Switzerland | en_US |
| Affilliation | Fundação Oswaldo Cruz. Centro de Desenvolvimento Tecnológico em Saúde. Instituto Nacional de Ciência e Tecnologia de Inovação em Doenças de Populações Negligenciadas. Rio de Janeiro, RJ, Brasil. | en_US |
| Subject | NMReDATA | en_US |
| Subject | chemical information | en_US |
| Subject | data standard | en_US |
| Subject | nuclear magnetic resonance (NMR) | en_US |
| Subject | peak assignment | en_US |
| e-ISSN | 1097-458X | |
